N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 853329
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1oc(cc1CNC(=O)c1c(C2CNCC2)cccc1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1ccccc1C1CNCC1)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)9-16-10-15(22-24-16)12-21-19(23)18-6-4-3-5-17(18)14-7-8-20-11-14/h3-6,10,13-14,20H,7-9,11-12H2,1-2H3,(H,21,23)
• InChIKey: BDNSJGOMLJIUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(pyrrolidin-3-yl)benzamide
• 别名: N-[(5-isobutyl-3-isoxazolyl)methyl]-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.888219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8245166
• LogD (pH = 7.4): -0.46052206
• Log P: 2.4101741
• 摩尔折射率: 95.1318 cm^3
• 极化性: 35.948025 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.41
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 6